[7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol

C26H34N6O — CID 166981568

About [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol

[7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol (PubChem CID 166981568) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol.

Molecular Properties

• Compound Name: [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol
• PubChem CID: 166981568
• Molecular Formula: C26H34N6O
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.28
• IUPAC Name: [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol
• SMILES: Cc1cc(Nc2ncc3cc(C(O)N(C)C)n(C45CC(C4)C5)c3n2)ccc1C1CCNCC1
• InChI: InChI=1S/C26H34N6O/c1-16-10-20(4-5-21(16)18-6-8-27-9-7-18)29-25-28-15-19-11-22(24(33)31(2)3)32(23(19)30-25)26-12-17(13-26)14-26/h4-5,10-11,15,17-18,24,27,33H,6-9,12-14H2,1-3H3,(H,28,29,30)
• InChIKey: PTPOAEHOWXDROB-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 78.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol?

The IUPAC name of [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol (CID 166981568) is [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol.

What is the SMILES notation for [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol?

The canonical SMILES for [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol is Cc1cc(Nc2ncc3cc(C(O)N(C)C)n(C45CC(C4)C5)c3n2)ccc1C1CCNCC1.

What is the InChIKey of [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol?

The InChIKey is PTPOAEHOWXDROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-16-10-20(4-5-21(16)18-6-8-27-9-7-18)29-25-28-15-19-11-22(24(33)31(2)3)32(23(19)30-25)26-12-17(13-26)14-26/h4-5,10-11,15,17-18,24,27,33H,6-9,12-14H2,1-3H3,(H,28,29,30).

What are the key properties of [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol?

[7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol has a molecular weight of 446.60 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methyl-4-piperidin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]-(dimethylamino)methanol is sourced from PubChem (CID 166981568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).